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-5.9883 -5.7364 -3.0407 -3.6513 -3.0788 -1.9938 -2.2135 1.9501 4.2785 4.3812 0.71 0.9628 -0.9466 -1.8371 -3.5846 -2.7253 -0.6532 2.0515 4.402 4.2328 3.1521 3.4954 2.035 2.2365 2.375 4.391 3.3772 3.2875 4.1941 6.6241 1.1293 2.2507 2.0054 -3.5432 1.4631 -0.2426 0.8642 6.7001 5.5469 1.8753 0.9392 0.8886 -0.3978 2.2999 -0.9708 -0.0627 -0.2535 -2.4941 3.3498 -2.9173 -3.0814 3.1271 4.4425 -3.8952 -3.3514 2.1716 0.8819 -4.1195 -4.3446 -4.4613 -3.5891 -3.4758 -2.5957 5.581 -0.3592 -3.9002 2.3405 -1.3538 3.3388 -2.8303 3.2218 1.9406 -2.2766 1.6591 0.505 -1.1367 2.196 2.6723 0.2627 -0.0983 -1.0825 -1.1904 0.0267 0.5108 -2.8312 0.8069 -2.4381 -4.0025 -2.634 -2.7787 2.4408 4.0464 2.6801 4.552 -2.3072 2.171 0.8401 -4.0416 -5.1893 -5.3805 -4.1821 -4.1069 -5.5549 -2.5477 -4.403 -0.4117 -3.3465 -3.8169 -4.957 1.526 3.2787 2.351 4.3184 -1.2072 -3.9123 -2.4419 4.0825 -2.7197 -2.501 -1.1898 7.4911 -2.3639 1.0592 -0.0741 -0.1756 1.2774 0.6101 -1.0836 -0.1375 -1.2099 0.145 0.1062 -0.5911 -2.1573 0.1957 0.7198 1.0139 0.6268 2.1343 -0.0101 -0.0295 1.5896 -0.654 -0.025 2 0.594 -1.4043 1.3568 0.1063 -0.6955 0.4632 -0.7198 2.3626 -0.4028 -0.1001 -0.0867 -2.1784 0.411 0.3425 -3.0152 -0.6576 0.8316 -1.6566 0.8415 -0.7854 -1.541 0.1508 -0.7205 -2.243 -3.1653 -1.7967 -0.8212 -2.814 0.6369 0.9708 2.0664 1.6406 2.1485 2.653 2.7282 -1.0076 1.8783 -1.7387 1.0392 3.0872 1.7835 0.4019 -2.0625 -1.8809 -1.3666 1.5553 -0.3543 -1.783 2.1275 3.4424 2.1322 -0.862 -0.8333 0.6687 -0.0938 0.9639 -2.3604 -2.5292 0.8037 -2.721 -4.0739 -2.9094 0.0973 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006235C300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.6859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 18192417594663958066 10771551 21 18336533971928523600 10951579 204 18265071270465370276 14068700 686 18343302587142672244 14394314 77 18338523049299652827 15001296 14 18338808805978975707 21792965 131 18340769231460288345 50150288 127 17560254509254586641 6036956 94 18335975373061666621 6201320 215 18340479071990035664 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 767.39 15.01 9.79 2.02 18.09 8.98 -0.61 8.52 0.43 -7.67 3.58 -0.4 -1.76 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1526.298 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 454.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 56 70 57 7 68 71 47 86 81 41 72 87 76 17 26 36 38 63 27 35 69 62 16 75 82 83 67 22 77 48 9 5 64 46 13 55 59 88 79 74 39 85 15 73 89 65 3 42 92 33 28 60 32 11 14 66 51 2 23 10 37 19 4 44 53 52 84 45 80 30 25 43 58 21 24 78 34 90 91 61 31 50 18 29 6 54 8 20 49 40 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 0.14 11 0.45 14 0.2 15 -0.28 17 -0.29 18 0.14 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.14 23 0.42 24 0.14 25 -0.15 26 0.14 27 -0.29 28 -0.29 29 -0.14 3 -0.43 30 0.71 31 -0.29 34 -0.15 35 -0.29 36 0.14 37 -0.14 38 0.71 4 -0.65 5 -0.57 52 0.4 56 0.15 6 -0.57 60 0.15 66 0.15 7 0.28 70 0.15 71 0.15 72 0.15 79 0.15 80 0.15 83 0.15 87 0.5 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 13 hydrophobe 1 16 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 26 hydrophobe 1 32 hydrophobe 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 30 anion 4 21 24 27 28 hydrophobe 6 3 22 23 35 37 38 rings 39 7 7 0 5 5 0 0 1 5